2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate

C12H18N6O5 — CID 135459384

IUPAC2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)/N=N/c1nc[nH]c1C(N)=O
InChIInChI=1S/C12H18N6O5/c1-8(19)22-5-3-18(4-6-23-9(2)20)17-16-12-10(11(13)21)14-7-15-12/h7H,3-6H2,1-2H3,(H2,13,21)(H,14,15)/b17-16+
InChIKeyCTQFJPCITVNZNM-WUKNDPDISA-N
MW326.31 g/mol
LogP-0.06
Rot. Bonds9

About 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate (PubChem CID 135459384) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate
PubChem CID135459384
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)/N=N/c1nc[nH]c1C(N)=O
InChIInChI=1S/C12H18N6O5/c1-8(19)22-5-3-18(4-6-23-9(2)20)17-16-12-10(11(13)21)14-7-15-12/h7H,3-6H2,1-2H3,(H2,13,21)(H,14,15)/b17-16+
InChIKeyCTQFJPCITVNZNM-WUKNDPDISA-N
XLogP-0.06
TPSA152.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[bis(prop-2-enyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135459437
4-[(E)-[acetyl(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 166540383
4-[(E)-[hydroxymethyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135518056
methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate
CID 135684125
4-[(E)-[benzyl(dimethylamino)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135468258
butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate
CID 135478670
4-diazenyl-1H-imidazole-5-carboxamide;methanol
CID 143820747
4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carbohydrazide
CID 135509549
4-[(E)-dimethylaminodiazenyl]-N'-methyl-1H-imidazole-5-carboximidamide
CID 135778850
4-[(E)-(4-bromoanilino)diazenyl]-1H-imidazole-5-carboxamide
CID 135441765
2-[(5-carbamoyl-1H-imidazol-4-yl)diazenyl]-4-hydroxyimidazole-4-carboxamide
CID 136655045
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
CID 68724798

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate (CID 135459384) is 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)/N=N/c1nc[nH]c1C(N)=O.
What is the InChIKey of 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate?
The InChIKey is CTQFJPCITVNZNM-WUKNDPDISA-N. The full InChI is InChI=1S/C12H18N6O5/c1-8(19)22-5-3-18(4-6-23-9(2)20)17-16-12-10(11(13)21)14-7-15-12/h7H,3-6H2,1-2H3,(H2,13,21)(H,14,15)/b17-16+.
What are the key properties of 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate?
2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate has a molecular weight of 326.31 g/mol, XLogP of -0.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate is sourced from PubChem (CID 135459384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).